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2L_2_110376

Structure Data

Name

2L_2_110376

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.51

FD (T/1000 Å³)

31.965

UC volume (Å³)

125.137

avg. TD₁₀

382

Lattice Parameters

20.450

8.213

9.536

162.251

18.598

163.849

Topological Data

CS and VS

CS T1	1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114
VS T1	4.8_{8}.4.8_{12}.4.8_{12}
CS T2	1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114
VS T2	4.4.4.0.6_{2}.6_{2}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.021

data_2L_2_110376_2D_bgbmin.cif
# energy = 0.511382
#FD = 31.96 T-atoms/1000 Angstroms^3

_cell_length_a           20.4499
_cell_length_b           8.2133
_cell_length_c           9.5361
_cell_angle_alpha        162.2512
_cell_angle_beta         18.5975
_cell_angle_gamma        163.8486
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20939 0.31317 0.05112
O O_11_1 0.26313 0.05836 0.57950
O O_12_1 0.34702 0.18159 0.78758
O O_12_2 0.09832 1.20190 0.71931
Si Si2 0.24292 0.47523 0.49608
O O_22_1 0.00000 1.00000 0.50000
O O_22_2 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.511382

_iza_sc_FrameworkDensity = 31.964922

_iza_sc_avgTD10 = 381.500

loop_
_iza_sc_CoordinationSequence
1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114 
1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114

loop_
_iza_sc_VertexSymbols
4.4.4.0.6_{2}.6_{2}
4.8_{8}.4.8_{12}.4.8_{12}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.209387 0.313169 0.051122
EDGE 1 0.209387 1.313169 1.051122
EDGE 1 0.242915 -0.524770 -0.503921
EDGE 1 -0.242915 -0.475230 0.503921
EDGE 1 0.209387 -0.686831 -0.948878
ATOM 2 4 0.242915 0.475230 0.496079
EDGE 2 -0.242915 -0.475230 0.503921
EDGE 2 0.757085 0.524770 -0.496079
EDGE 2 0.209387 1.313169 1.051122
EDGE 2 -0.209387 -0.313169 0.948878

#MMJT_TO_anneal_parms 21 20.449907382 8.213325282 9.536054278 2.831817103 0.324586854 2.859697830 0.209386700 0.313168728 0.051121647 0.242915487 0.475230446 0.496078712 0.263129605 0.058357205 0.579497080 0.347021226 0.181591297 0.787584402 0.098321841 1.201901652 0.719308799 0.511381930
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 8 1
# 0 10 1
# 1 10 1
# 1 21 1

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2L_2_110376

CIF file

CGD file